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PUBCHEM-ZINC05886774

 MMsINC code: MMs03429340
Type: Neutral
Formula: C15H16F2N2OS2
SMILES:   S(CSC)C=1NC(=O)C(CC)=C(N=1)Cc1c(F)cccc1F
InChI:   InChI=1/C15H16F2N2OS2/c1-3-9-13(7-10-11(16)5-4-6-12(10)17)18-15(19-14(9)20)22-8-21-2/h4-6H,3,7-8H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.434 g/mol  logS: -5.66212  SlogP: 3.71087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150577  Sterimol/B1: 3.17919  Sterimol/B2: 4.09724  Sterimol/B3: 4.35517
  Sterimol/B4: 7.12356  Sterimol/L: 13.7057 
 
 Surface and Volume Properties
  Accessible surface: 517.851  Positive charged surface: 307.011  Negative charged surface: 210.84  Volume: 296.75
  Hydrophobic surface: 368.457  Hydrophilic surface: 149.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.